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IBS-ZINC02127902

 MMsINC code: MMs01791864
Type: Neutral
Formula: C17H24O6
SMILES:   O1CCCC1CCC(=O)C1C(=O)C(C(OC)=O)C(CC1=O)(C)C
InChI:   InChI=1/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,13-14H,4-9H2,1-3H3/t10-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.373 g/mol  logS: -2.5474  SlogP: 1.4882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0797677  Sterimol/B1: 2.34753  Sterimol/B2: 3.28767  Sterimol/B3: 5.33692
  Sterimol/B4: 7.25259  Sterimol/L: 15.7506 
 
 Surface and Volume Properties
  Accessible surface: 565.813  Positive charged surface: 411.071  Negative charged surface: 154.742  Volume: 306.875
  Hydrophobic surface: 428.173  Hydrophilic surface: 137.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01791869
IBS-ZINC02127902


MMs01791865
IBS-ZINC02127902


MMs01791866
IBS-ZINC02127902


MMs01791867
IBS-ZINC02127902


MMs01791868
IBS-ZINC02127902